Information card for entry 7037040

Structure parameters

• Common name: 1a(100 K)
• Chemical name: 1032884
• Formula: C30 H38 Cl2 Fe N6 O12
• Calculated formula: C30 H38 Cl2 Fe N6 O12
• SMILES: [Fe]1234([N]5=C(OCC5(C)C)c5[n]1c(ccc5)C1=[N]2C(CO1)(C)C)[n]1c(C2OCC([N]4=2)(C)C)cccc1C1OCC([N]3=1)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural phase transition in a multi-induced mononuclear Fe(II) spin-crossover complex.
• Authors of publication: Zhu, Yuan-Yuan; Liu, Chang-Wei; Yin, Ji; Meng, Zhao-Sha; Yang, Qian; Wang, Junhu; Liu, Tao; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 20906 - 20912
• a: 13.808 ± 0.0007 Å
• b: 19.7339 ± 0.0009 Å
• c: 25.0603 ± 0.0012 Å
• α: 90°
• β: 92.395 ± 0.005°
• γ: 90°
• Cell volume: 6822.6 ± 0.6 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1918
• Residual factor for significantly intense reflections: 0.1769
• Weighted residual factors for significantly intense reflections: 0.4129
• Weighted residual factors for all reflections included in the refinement: 0.4202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No